N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)pent-4-enamide

• ChemBase编号: 621077
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C21H27FN4OS/c1-2-3-9-20(27)23-14-19-24-25-21(28-15-16-7-5-4-6-8-16)26(19)18-12-10-17(22)11-13-18/h2,10-13,16H,1,3-9,14-15H2,(H,23,27)
• InChIKey: MXMTXFABDYKRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 12.893932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.545085
• LogD (pH = 7.4): 4.5450983
• Log P: 4.5450997
• 摩尔折射率: 123.5826 cm^3
• 极化性: 43.4332 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9